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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
14034
Molecular Scaffold
dad@@Di^InZjj@@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C(C1)CC11CC=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-5-8(4-1)6-3-7-8/h1-2H,3-7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BVYQTYMCVWOAEY-UHFFFAOYSA-N